! RIJONX BP86 def2-SVP def2/J D4 Opt CPCM(Toluene) %maxcore 2000 %PAL NPROCS 24 END *xyz 0 1 N 0.15134980 0.09540020 1.45819090 C 0.75130720 -1.21343470 1.83361500 H -0.39763650 0.48328420 2.23924210 H 0.89227330 0.78663430 1.26643050 C 2.08354180 -1.05427080 2.58684570 H 2.46028270 -2.07052410 2.83958100 H 1.89047670 -0.54642730 3.56027240 H 0.94017970 -1.74157910 0.87502690 C -0.27659390 -2.02386680 2.62322330 H -1.22744720 -2.09807790 2.06259160 H 0.09671630 -3.04868580 2.81503150 H -0.48448270 -1.55043170 3.60777900 C 3.18448030 -0.29819020 1.82025510 C 4.47118690 -0.16399430 2.65811660 C 3.50345720 -0.94054930 0.45675520 H 2.82725210 0.74302520 1.61940860 C 5.57163930 0.60375030 1.90697440 H 4.83763400 -1.18683360 2.90651280 H 4.24528280 0.32880900 3.62913610 C 4.59840130 -0.17643230 -0.29951390 H 3.82853470 -1.99290760 0.62773340 H 2.59267050 -0.99453480 -0.16920790 C 5.87589210 -0.03780040 0.54257470 H 6.49233690 0.65984540 2.52562860 H 5.23630520 1.65412070 1.74873850 H 4.81114970 -0.67947290 -1.26682010 H 4.21177720 0.83532620 -0.55856640 H 6.64325110 0.55322730 -0.00130230 H 6.31606730 -1.04822960 0.70571860 *